Spectrum CCMSLIB00000578061 for GLYCOCHOLATE

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
475-31-0
10140
C26H43NO6
465.309038096
O=C(O)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24?,25+,26-/m1/s1
RFDAIACWWDREDC-RGWSMLPJSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
465.309
0
IROA_PLATE_pos_5_D.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
positive
4.274102807325314
0.7847088111057108
466.32
[M+H]+
6.4159890204112155 ppm
0.002991903999998158 Da